methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate

C38H48O6Si — CID 71479687

IUPACmethyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1/C[C@@H](CC(=O)C(C)(C)COCc2ccccc2)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C38H48O6Si/c1-37(2,3)45(33-18-12-8-13-19-33,34-20-14-9-15-21-34)43-27-32-23-30(24-36(40)41-6)22-31(44-32)25-35(39)38(4,5)28-42-26-29-16-10-7-11-17-29/h7-21,24,31-32H,22-23,25-28H2,1-6H3/b30-24-/t31-,32+/m0/s1
InChIKeySRNJBCLXEQULBA-XQQMYFKOSA-N
MW628.88 g/mol
LogP6.41
Rot. Bonds13

About methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate

methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate (PubChem CID 71479687) has the molecular formula C38H48O6Si and a molecular weight of 628.88 g/mol. Its IUPAC name is methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate
PubChem CID71479687
Molecular FormulaC38H48O6Si
Molecular Weight628.88 g/mol
Exact Mass628.32
IUPAC Namemethyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1/C[C@@H](CC(=O)C(C)(C)COCc2ccccc2)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C38H48O6Si/c1-37(2,3)45(33-18-12-8-13-19-33,34-20-14-9-15-21-34)43-27-32-23-30(24-36(40)41-6)22-31(44-32)25-35(39)38(4,5)28-42-26-29-16-10-7-11-17-29/h7-21,24,31-32H,22-23,25-28H2,1-6H3/b30-24-/t31-,32+/m0/s1
InChIKeySRNJBCLXEQULBA-XQQMYFKOSA-N
XLogP6.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate (CID 71479687) is methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate is COC(=O)/C=C1/C[C@@H](CC(=O)C(C)(C)COCc2ccccc2)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate?
The InChIKey is SRNJBCLXEQULBA-XQQMYFKOSA-N. The full InChI is InChI=1S/C38H48O6Si/c1-37(2,3)45(33-18-12-8-13-19-33,34-20-14-9-15-21-34)43-27-32-23-30(24-36(40)41-6)22-31(44-32)25-35(39)38(4,5)28-42-26-29-16-10-7-11-17-29/h7-21,24,31-32H,22-23,25-28H2,1-6H3/b30-24-/t31-,32+/m0/s1.
What are the key properties of methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate?
methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate has a molecular weight of 628.88 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(3,3-dimethyl-2-oxo-4-phenylmethoxybutyl)oxan-4-ylidene]acetate is sourced from PubChem (CID 71479687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).